CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-401.178189
Energy at 298.15K	-401.190626
HF Energy	-401.178189
Nuclear repulsion energy	396.140036

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3590	61.07
2	A	3527	3421	5.06
3	A	3129	3035	20.26
4	A	3102	3009	15.07
5	A	3082	2990	25.28
6	A	3074	2981	55.41
7	A	3056	2964	16.60
8	A	3019	2928	22.60
9	A	2925	2837	82.28
10	A	1829	1774	239.65
11	A	1499	1454	0.90
12	A	1482	1438	4.76
13	A	1461	1417	0.90
14	A	1445	1402	17.34
15	A	1364	1323	14.98
16	A	1356	1315	11.11
17	A	1325	1285	7.10
18	A	1317	1278	13.05
19	A	1305	1266	1.98
20	A	1246	1209	4.44
21	A	1233	1196	3.72
22	A	1206	1170	13.18
23	A	1194	1158	8.35
24	A	1163	1128	215.98
25	A	1145	1111	37.02
26	A	1102	1069	3.68
27	A	1073	1041	6.36
28	A	998	968	4.13
29	A	960	931	6.61
30	A	929	901	3.06
31	A	915	888	3.71
32	A	889	862	52.72
33	A	840	815	27.03
34	A	782	758	1.58
35	A	743	721	37.10
36	A	676	656	89.89
37	A	624	605	46.95
38	A	590	573	13.28
39	A	508	493	30.95
40	A	492	477	12.49
41	A	351	340	2.12
42	A	260	253	3.08
43	A	187	181	0.21
44	A	60	58	0.30
45	A	41	40	1.61

Unscaled Zero Point Vibrational Energy (zpe) 31602.5 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 30654.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/cc-pVDZ

A	B	C
0.11987	0.05651	0.04542

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.147	0.799
C2	0.914	1.260	0.325
C3	2.016	0.508	-0.475
C4	1.502	-0.940	-0.562
N5	0.735	-1.075	0.678
C6	-1.371	0.171	0.003
O7	-1.922	1.164	-0.413
O8	-1.873	-1.074	-0.165
H9	-0.359	0.298	1.849
H10	1.343	1.785	1.189
H11	0.373	2.000	-0.279
H12	2.970	0.534	0.073
H13	2.187	0.946	-1.469
H14	2.313	-1.683	-0.601
H15	0.881	-1.071	-1.476
H16	0.156	-1.911	0.701
H17	-2.712	-0.973	-0.645

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5482	2.4555	2.3341	1.4587	1.5404	2.4487	2.3947	1.1050	2.1865	2.1853	3.1321	3.2857	3.3020	2.7441	2.0709	3.2274
C2	1.5482		1.5552	2.4437	2.3684	2.5515	2.9316	3.6680	2.2067	1.0987	1.0978	2.1950	2.2221	3.3879	2.9460	3.2824	4.3677
C3	2.4555	1.5552		1.5393	2.3404	3.4374	3.9924	4.2100	3.3295	2.2029	2.2281	1.1002	1.0999	2.2154	2.1877	3.2709	4.9580
C4	2.3341	2.4437	1.5393		1.4646	3.1319	4.0208	3.4007	3.2880	3.2431	3.1619	2.1752	2.2019	1.1011	1.1126	2.0863	4.2151
N5	1.4587	2.3684	2.3404	1.4646		2.5389	3.6415	2.7410	2.1105	2.9680	3.2409	2.8196	3.2870	2.1204	2.1595	1.0178	3.6943
C6	1.5404	2.5515	3.4374	3.1319	2.5389		1.2086	1.3532	2.1093	3.3727	2.5424	4.3569	3.9281	4.1688	2.9675	2.6748	1.8785
O7	2.4487	2.9316	3.9924	4.0208	3.6415	1.2086		2.2518	2.8825	3.6891	2.4455	4.9559	4.2481	5.1062	3.7391	3.8742	2.2899
O8	2.3947	3.6680	4.2100	3.4007	2.7410	1.3532	2.2518		2.8694	4.5108	3.8085	5.1085	4.7187	4.2525	3.0503	2.3589	0.9725
H9	1.1050	2.2067	3.3295	3.2880	2.1105	2.1093	2.8825	2.8694		2.3537	2.8215	3.7805	4.2325	4.1315	3.8043	2.5426	3.6577
H10	2.1865	1.0987	2.2029	3.2431	2.9680	3.3727	3.6891	4.5108	2.3537		1.7733	2.3366	2.9131	4.0219	3.9340	3.9126	5.2359
H11	2.1853	1.0978	2.2281	3.1619	3.2409	2.5424	2.4455	3.8085	2.8215	1.7733		3.0033	2.4125	4.1757	3.3352	4.0380	4.2998
H12	3.1321	2.1950	1.1002	2.1752	2.8196	4.3569	4.9559	5.1085	3.7805	2.3366	3.0033		1.7778	2.4088	3.0561	3.7810	5.9225
H13	3.2857	2.2221	1.0999	2.2019	3.2870	3.9281	4.2481	4.7187	4.2325	2.9131	2.4125	1.7778		2.7719	2.4030	4.1233	5.3260
H14	3.3020	3.3879	2.2154	1.1011	2.1204	4.1688	5.1062	4.2525	4.1315	4.0219	4.1757	2.4088	2.7719		1.7865	2.5303	5.0756
H15	2.7441	2.9460	2.1877	1.1126	2.1595	2.9675	3.7391	3.0503	3.8043	3.9340	3.3352	3.0561	2.4030	1.7865		2.4440	3.6896
H16	2.0709	3.2824	3.2709	2.0863	1.0178	2.6748	3.8742	2.3589	2.5426	3.9126	4.0380	3.7810	4.1233	2.5303	2.4440		3.3041
H17	3.2274	4.3677	4.9580	4.2151	3.6943	1.8785	2.2899	0.9725	3.6577	5.2359	4.2998	5.9225	5.3260	5.0756	3.6896	3.3041

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.602	C1	C2	H10	110.235
C1	C2	H11	110.190	C1	N5	C4	105.968
C1	N5	H16	112.270	C1	C6	O7	125.507
C1	C6	O8	111.536	C2	C1	N5	103.899
C2	C1	C6	111.402	C2	C1	H9	111.458
C2	C3	C4	104.312	C2	C3	H12	110.323
C2	C3	H13	112.502	C3	C2	H10	111.035
C3	C2	H11	113.113	C3	C4	N5	102.331
C3	C4	H14	113.026	C3	C4	H15	110.131
C4	C3	H12	109.875	C4	C3	H13	112.012
C4	N5	H16	113.143	N5	C1	C6	115.648
N5	C1	H9	110.056	N5	C4	H14	110.669
N5	C4	H15	113.135	C6	C1	H9	104.548
C6	O8	H17	106.600	O7	C6	O8	122.949
H10	C2	H11	107.669	H12	C3	H13	107.810
H14	C4	H15	107.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.028
2	C	0.040
3	C	0.004
4	C	0.072
5	N	-0.177
6	C	0.189
7	O	-0.235
8	O	-0.177
9	H	0.024
10	H	0.013
11	H	0.023
12	H	0.016
13	H	0.005
14	H	0.007
15	H	-0.006
16	H	0.076
17	H	0.153

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.033	-1.333	-0.333	1.374
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.032	5.615	-0.902
y	5.615	-49.350	2.431
z	-0.902	2.431	-47.302

Traceless
	x	y	z
x	2.294	5.615	-0.902
y	5.615	-2.682	2.431
z	-0.902	2.431	0.389

Polar
3z²-r²	0.778
x²-y²	3.317
xy	5.615
xz	-0.902
yz	2.431

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.360	0.088	0.072
y	0.088	9.707	0.228
z	0.072	0.228	8.079

<r²> (average value of r²) Å²

<r²>	260.614
(<r²>)^1/2	16.144

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)